62M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O16 | C15 | sing | 1.36Å | 1.36Å | |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
O9 | C8 | doub | 1.22Å | 1.22Å | |
O1 | C2 | sing | 1.43Å | 1.43Å | |
C8 | C10 | sing | 1.47Å | 1.48Å | |
C8 | N6 | sing | 1.35Å | 1.36Å | |
C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | N6 | sing | 1.47Å | 1.47Å | |
C5 | C4 | sing | 1.54Å | 1.55Å | |
C13 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
C13 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
N6 | C7 | sing | 1.47Å | 1.48Å | |
N17 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
C2 | C4 | sing | 1.55Å | 1.55Å | |
C2 | C7 | sing | 1.55Å | 1.53Å | |
C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | C19 | sing | 1.46Å | 1.47Å | Aromatic |
N18 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.52Å | |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.51Å | 1.51Å | |
C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.51Å | 1.50Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C23 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.08Å | 1.08Å | |
C27 | H11 | sing | 1.08Å | 1.08Å | |
O1 | H12 | sing | 0.97Å | 0.95Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
O16 | H14 | sing | 0.97Å | 0.95Å | |
N17 | H15 | sing | 0.97Å | 1.00Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O16 | C15 | C14 | 120.3° | 119.8° |
O16 | C15 | C10 | 119.6° | 119.8° |
C15 | O16 | H14 | 109.5° | 114.0° |
C14 | C15 | C10 | 120.1° | 120.3° |
C15 | C14 | C13 | 120.5° | 120.0° |
C15 | C14 | H13 | 119.7° | 120.0° |
C15 | C10 | C8 | 120.6° | 119.9° |
C15 | C10 | C11 | 119.5° | 120.1° |
C14 | C13 | N17 | 133.4° | 133.4° |
C14 | C13 | C12 | 120.0° | 119.9° |
C13 | C14 | H13 | 119.8° | 120.0° |
O9 | C8 | C10 | 118.7° | 120.0° |
O9 | C8 | N6 | 119.0° | 120.0° |
O1 | C2 | C4 | 112.3° | 111.0° |
O1 | C2 | C7 | 110.2° | 111.0° |
O1 | C2 | H1 | 112.0° | 110.9° |
C2 | O1 | H12 | 109.5° | 114.0° |
C10 | C8 | N6 | 122.3° | 120.0° |
C8 | C10 | C11 | 119.9° | 120.0° |
C8 | N6 | C5 | 124.4° | 125.6° |
C8 | N6 | C7 | 127.9° | 125.7° |
C10 | C11 | C12 | 121.1° | 119.6° |
C10 | C11 | H8 | 119.5° | 120.2° |
N6 | C5 | C4 | 107.1° | 107.3° |
C5 | N6 | C7 | 107.7° | 108.7° |
N6 | C5 | H4 | 110.0° | 109.9° |
N6 | C5 | H5 | 110.1° | 109.9° |
C5 | C4 | C2 | 102.4° | 103.0° |
C5 | C4 | H2 | 111.2° | 110.7° |
C5 | C4 | H3 | 111.2° | 110.9° |
C4 | C5 | H4 | 110.1° | 109.9° |
C4 | C5 | H5 | 110.1° | 109.9° |
N17 | C13 | C12 | 106.7° | 106.7° |
C13 | N17 | N18 | 109.0° | 109.1° |
C13 | N17 | H15 | 125.5° | 125.5° |
C13 | C12 | C11 | 118.8° | 120.0° |
C13 | C12 | C19 | 106.3° | 106.3° |
N6 | C7 | C2 | 106.9° | 104.8° |
N6 | C7 | H6 | 110.1° | 110.4° |
N6 | C7 | H7 | 110.1° | 110.4° |
N17 | N18 | C19 | 111.0° | 110.2° |
N18 | N17 | H15 | 125.5° | 125.4° |
C4 | C2 | C7 | 101.3° | 101.6° |
C4 | C2 | H1 | 110.2° | 111.0° |
C2 | C4 | H2 | 111.2° | 110.7° |
C2 | C4 | H3 | 111.2° | 110.7° |
C7 | C2 | H1 | 110.4° | 111.1° |
C2 | C7 | H6 | 110.1° | 110.4° |
C2 | C7 | H7 | 110.1° | 110.3° |
C11 | C12 | C19 | 134.8° | 133.7° |
C12 | C11 | H8 | 119.4° | 120.2° |
C12 | C19 | N18 | 107.0° | 107.7° |
C12 | C19 | C20 | 129.1° | 126.2° |
N18 | C19 | C20 | 123.9° | 126.1° |
C19 | C20 | C21 | 114.4° | 109.5° |
C19 | C20 | H16 | 108.2° | 109.5° |
C19 | C20 | H17 | 108.2° | 109.5° |
C23 | C22 | C21 | 120.1° | 120.0° |
C22 | C23 | C24 | 120.1° | 120.0° |
C22 | C23 | H9 | 119.9° | 120.0° |
C23 | C22 | H18 | 119.9° | 120.0° |
C22 | C21 | C20 | 120.3° | 120.0° |
C22 | C21 | C27 | 119.6° | 120.0° |
C21 | C22 | H18 | 120.0° | 120.0° |
C20 | C21 | C27 | 120.1° | 120.0° |
C21 | C20 | H16 | 108.2° | 109.5° |
C21 | C20 | H17 | 108.2° | 109.4° |
C23 | C24 | C25 | 119.8° | 120.0° |
C24 | C23 | H9 | 119.9° | 120.0° |
C23 | C24 | H10 | 120.1° | 120.0° |
C21 | C27 | C25 | 120.0° | 120.0° |
C21 | C27 | H11 | 120.0° | 120.0° |
C24 | C25 | C27 | 120.4° | 120.0° |
C24 | C25 | C26 | 118.9° | 120.0° |
C25 | C24 | H10 | 120.1° | 120.0° |
C27 | C25 | C26 | 120.7° | 120.0° |
C25 | C27 | H11 | 120.0° | 120.0° |
C25 | C26 | H19 | 109.5° | 109.4° |
C25 | C26 | H20 | 109.5° | 109.5° |
C25 | C26 | H21 | 109.4° | 109.5° |
H2 | C4 | H3 | 109.5° | 110.6° |
H4 | C5 | H5 | 109.5° | 110.0° |
H6 | C7 | H7 | 109.5° | 110.4° |
H16 | C20 | H17 | 109.5° | 109.5° |
H19 | C26 | H20 | 109.5° | 109.5° |
H19 | C26 | H21 | 109.5° | 109.5° |
H20 | C26 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C15 | C14 | C10 | 179.7° | 179.1° |
O16 | C15 | C14 | C13 | 179.8° | 180.0° |
O16 | C15 | C10 | C8 | 0.1° | 0.2° |
O16 | C15 | C10 | C11 | 179.3° | 179.7° |
O16 | C15 | C14 | H13 | 0.2° | 0.9° |
C15 | C14 | C13 | H13 | 180.0° | 179.0° |
C14 | C15 | C10 | C8 | 179.9° | 179.4° |
C14 | C15 | C10 | C11 | 0.9° | 0.6° |
C15 | C14 | C13 | N17 | 180.0° | 179.4° |
C15 | C14 | C13 | C12 | 0.1° | 0.6° |
C14 | C15 | O16 | H14 | 163.1° | 90.0° |
C10 | C15 | C14 | C13 | 0.4° | 0.9° |
C15 | C10 | C8 | O9 | 50.6° | 44.6° |
C15 | C10 | C8 | C11 | 179.2° | 180.0° |
C15 | C10 | C8 | N6 | 128.8° | 135.5° |
C15 | C10 | C11 | C12 | 1.1° | 0.0° |
C15 | C10 | C11 | H8 | 178.9° | 179.8° |
C10 | C15 | C14 | H13 | 179.6° | 179.9° |
C10 | C15 | O16 | H14 | 17.2° | 90.8° |
C14 | C13 | N17 | C12 | 179.9° | 180.0° |
C14 | C13 | N17 | N18 | 179.8° | 180.0° |
C14 | C13 | C12 | C11 | 0.2° | 0.0° |
C14 | C13 | C12 | C19 | 179.9° | 180.0° |
C14 | C13 | N17 | H15 | 0.2° | 0.1° |
O9 | C8 | C10 | N6 | 179.4° | 179.9° |
O9 | C8 | C10 | C11 | 128.6° | 135.5° |
O9 | C8 | N6 | C5 | 1.1° | 174.7° |
O9 | C8 | N6 | C7 | 179.6° | 5.3° |
O1 | C2 | C4 | C5 | 81.0° | 153.6° |
O1 | C2 | C7 | N6 | 84.0° | 155.1° |
O1 | C2 | C4 | C7 | 117.6° | 118.1° |
O1 | C2 | C4 | H1 | 125.6° | 123.8° |
O1 | C2 | C7 | H1 | 124.2° | 123.9° |
O1 | C2 | C4 | H2 | 37.9° | 88.0° |
O1 | C2 | C4 | H3 | 160.1° | 35.0° |
O1 | C2 | C7 | H6 | 156.5° | 36.2° |
O1 | C2 | C7 | H7 | 35.6° | 86.0° |
C10 | C8 | N6 | C5 | 179.5° | 5.3° |
C10 | C8 | N6 | C7 | 0.2° | 174.7° |
C8 | C10 | C11 | C12 | 179.7° | 180.0° |
C8 | C10 | C11 | H8 | 0.3° | 0.3° |
N6 | C8 | C10 | C11 | 52.0° | 44.5° |
C8 | N6 | C5 | C7 | 179.4° | 180.0° |
C8 | N6 | C5 | C4 | 174.4° | 178.9° |
C8 | N6 | C7 | C2 | 161.4° | 155.8° |
C8 | N6 | C5 | H4 | 66.0° | 59.5° |
C8 | N6 | C5 | H5 | 54.8° | 61.7° |
C8 | N6 | C7 | H6 | 79.0° | 85.3° |
C8 | N6 | C7 | H7 | 41.9° | 37.0° |
C10 | C11 | C12 | C13 | 0.7° | 0.3° |
C10 | C11 | C12 | H8 | 180.0° | 179.8° |
C10 | C11 | C12 | C19 | 179.4° | 179.7° |
N6 | C5 | C4 | H4 | 119.6° | 119.4° |
N6 | C5 | C4 | H5 | 119.6° | 119.5° |
N6 | C5 | C4 | C2 | 26.6° | 22.2° |
C5 | N6 | C7 | C2 | 19.2° | 24.2° |
N6 | C5 | C4 | H2 | 145.4° | 140.6° |
N6 | C5 | C4 | H3 | 92.3° | 96.3° |
N6 | C5 | H4 | H5 | 121.1° | 121.1° |
C5 | N6 | C7 | H6 | 100.4° | 94.7° |
C5 | N6 | C7 | H7 | 138.7° | 143.0° |
C4 | C5 | N6 | C7 | 5.0° | 1.1° |
C5 | C4 | C2 | H2 | 118.9° | 118.4° |
C5 | C4 | C2 | H3 | 118.9° | 118.5° |
C5 | C4 | C2 | C7 | 36.6° | 35.5° |
C5 | C4 | C2 | H1 | 153.5° | 82.6° |
C5 | C4 | H2 | H3 | 123.3° | 123.3° |
C4 | C5 | H4 | H5 | 121.1° | 121.1° |
C13 | N17 | N18 | H15 | 180.0° | 179.9° |
N17 | C13 | C12 | C11 | 179.8° | 180.0° |
N17 | C13 | C12 | C19 | 0.1° | 0.0° |
C13 | N17 | N18 | C19 | 0.2° | 0.0° |
N17 | C13 | C14 | H13 | 0.0° | 0.3° |
C12 | C13 | N17 | N18 | 0.2° | 0.0° |
C13 | C12 | C11 | C19 | 179.9° | 180.0° |
C13 | C12 | C19 | N18 | 0.0° | 0.1° |
C13 | C12 | C19 | C20 | 179.1° | 180.0° |
C13 | C12 | C11 | H8 | 179.3° | 180.0° |
C12 | C13 | C14 | H13 | 179.9° | 179.7° |
C12 | C13 | N17 | H15 | 179.8° | 180.0° |
N6 | C7 | C2 | C4 | 35.1° | 37.0° |
N6 | C7 | C2 | H6 | 119.6° | 118.9° |
N6 | C7 | C2 | H7 | 119.6° | 118.9° |
N6 | C7 | C2 | H1 | 151.8° | 81.0° |
C7 | N6 | C5 | H4 | 114.6° | 120.5° |
C7 | N6 | C5 | H5 | 124.7° | 118.3° |
N6 | C7 | H6 | H7 | 121.2° | 122.4° |
N17 | N18 | C19 | C12 | 0.1° | 0.1° |
N17 | N18 | C19 | C20 | 179.0° | 180.0° |
C4 | C2 | C7 | H1 | 116.7° | 118.1° |
C2 | C4 | H2 | H3 | 123.3° | 123.1° |
C2 | C4 | C5 | H4 | 93.1° | 97.2° |
C2 | C4 | C5 | H5 | 146.2° | 141.6° |
C4 | C2 | C7 | H6 | 84.5° | 81.8° |
C4 | C2 | C7 | H7 | 154.7° | 155.9° |
C4 | C2 | O1 | H12 | 180.0° | 180.0° |
C7 | C2 | C4 | H2 | 155.5° | 153.9° |
C7 | C2 | C4 | H3 | 82.3° | 83.0° |
C2 | C7 | H6 | H7 | 121.2° | 122.2° |
C7 | C2 | O1 | H12 | 67.8° | 67.8° |
C11 | C12 | C19 | N18 | 179.9° | 180.0° |
C11 | C12 | C19 | C20 | 0.8° | 0.0° |
C12 | C19 | N18 | C20 | 179.2° | 180.0° |
C12 | C19 | C20 | C21 | 30.9° | 90.0° |
C19 | C12 | C11 | H8 | 0.6° | 0.0° |
C12 | C19 | C20 | H16 | 89.8° | 150.0° |
C12 | C19 | C20 | H17 | 151.6° | 30.0° |
N18 | C19 | C20 | C21 | 150.1° | 90.0° |
C19 | N18 | N17 | H15 | 179.8° | 180.0° |
N18 | C19 | C20 | H16 | 89.1° | 30.0° |
N18 | C19 | C20 | H17 | 29.4° | 150.0° |
C19 | C20 | C21 | C22 | 65.9° | 89.7° |
C19 | C20 | C21 | H16 | 120.7° | 120.0° |
C19 | C20 | C21 | H17 | 120.7° | 120.0° |
C19 | C20 | C21 | C27 | 113.9° | 90.0° |
C19 | C20 | H16 | H17 | 117.8° | 120.0° |
C23 | C22 | C21 | H18 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 179.9° | 179.7° |
C22 | C23 | C24 | H9 | 180.0° | 179.1° |
C23 | C22 | C21 | C27 | 0.3° | 0.1° |
C22 | C23 | C24 | C25 | 0.2° | 0.9° |
C22 | C23 | C24 | H10 | 179.9° | 179.1° |
C22 | C21 | C20 | C27 | 179.8° | 179.7° |
C21 | C22 | C23 | C24 | 0.2° | 0.5° |
C22 | C21 | C27 | C25 | 0.1° | 0.3° |
C21 | C22 | C23 | H9 | 179.8° | 179.7° |
C22 | C21 | C27 | H11 | 179.9° | 179.7° |
C22 | C21 | C20 | H16 | 173.4° | 150.3° |
C22 | C21 | C20 | H17 | 54.9° | 30.3° |
C20 | C21 | C27 | C25 | 179.9° | 180.0° |
C20 | C21 | C27 | H11 | 0.1° | 0.0° |
C21 | C20 | H16 | H17 | 117.8° | 119.9° |
C20 | C21 | C22 | H18 | 0.1° | 0.4° |
C23 | C24 | C25 | H10 | 180.0° | 180.0° |
C23 | C24 | C25 | C27 | 0.4° | 0.6° |
C23 | C24 | C25 | C26 | 179.8° | 180.0° |
C24 | C23 | C22 | H18 | 179.8° | 179.4° |
C21 | C27 | C25 | C24 | 0.3° | 0.0° |
C21 | C27 | C25 | H11 | 180.0° | 180.0° |
C21 | C27 | C25 | C26 | 179.9° | 179.4° |
C27 | C21 | C20 | H16 | 6.8° | 30.1° |
C27 | C21 | C20 | H17 | 125.3° | 150.0° |
C27 | C21 | C22 | H18 | 179.7° | 180.0° |
C24 | C25 | C27 | C26 | 179.7° | 179.3° |
C25 | C24 | C23 | H9 | 179.8° | 180.0° |
C24 | C25 | C27 | H11 | 179.7° | 180.0° |
C24 | C25 | C26 | H19 | 90.1° | 90.0° |
C24 | C25 | C26 | H20 | 149.9° | 150.0° |
C24 | C25 | C26 | H21 | 29.9° | 29.9° |
C27 | C25 | C24 | H10 | 179.6° | 179.4° |
C27 | C25 | C26 | H19 | 90.2° | 90.6° |
C27 | C25 | C26 | H20 | 29.8° | 29.3° |
C27 | C25 | C26 | H21 | 149.9° | 149.4° |
C26 | C25 | C24 | H10 | 0.1° | 0.1° |
C26 | C25 | C27 | H11 | 0.1° | 0.6° |
C25 | C26 | H19 | H20 | 120.0° | 120.0° |
C25 | C26 | H19 | H21 | 120.0° | 120.0° |
C25 | C26 | H20 | H21 | 120.0° | 120.0° |
H1 | C2 | C4 | H2 | 87.7° | 35.8° |
H1 | C2 | C4 | H3 | 34.6° | 158.8° |
H1 | C2 | C7 | H6 | 32.2° | 160.1° |
H1 | C2 | C7 | H7 | 88.6° | 37.9° |
H1 | C2 | O1 | H12 | 55.5° | 56.1° |
H2 | C4 | C5 | H4 | 25.8° | 21.2° |
H2 | C4 | C5 | H5 | 95.0° | 100.0° |
H3 | C4 | C5 | H4 | 148.1° | 144.3° |
H3 | C4 | C5 | H5 | 27.3° | 23.2° |
H9 | C23 | C24 | H10 | 0.1° | 0.0° |
H9 | C23 | C22 | H18 | 0.2° | 0.2° |
H19 | C26 | H20 | H21 | 120.0° | 120.0° |